Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction

2007 ◽  
Vol 126 (1) ◽  
pp. 014107 ◽  
Author(s):  
Hideo Sekino ◽  
Yasuyuki Maeda ◽  
Muneaki Kamiya ◽  
Kimihiko Hirao
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Functional Theory ◽  
Second Hyperpolarizability ◽  
The Density Functional Theory ◽  
Range Correction

scholarly journals The Density Functional Theory Account of Interplaying Long-Range Exchange and Dispersion Effects in Supramolecular Assemblies of Aromatic Hydrocarbons with Spin

Molecules ◽  
2021 ◽  
Vol 27 (1) ◽  
pp. 45
Author(s):  
Ana Maria Toader ◽  
Maria Cristina Buta ◽  
Alice Mischie ◽  
Mihai V. Putz ◽  
Fanica Cimpoesu
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Aromatic Hydrocarbons ◽  
Density Functional ◽  
Spin Coupling ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Potential Applications ◽  
Methodological Aspects ◽  
Dimer Models

Aromatic hydrocarbons with fused benzene rings and regular triangular shapes, called n-triangulenes according to the number of rings on one edge, form groundstates with n-1 unpaired spins because of topological reasons. Here, we focus on methodological aspects emerging from the density functional theory (DFT) treatments of dimer models of the n = 2 triangulene (called also phenalenyl), observing that it poses interesting new problems to the issue of long-range corrections. Namely, the interaction comprises simultaneous spincoupling and van der Waals effects, i.e., a technical conjuncture not considered explicitly in the benchmarks calibrating long-range corrections for the DFT account of supramolecular systems. The academic side of considering dimer models for calculations and related analysis is well mirrored in experimental aspects, and synthetic literature revealed many compounds consisting of stacked phenalenyl cores, with intriguing properties, assignable to their long-range spin coupling. Thus, one may speculate that a thorough study assessing the performance of state-of-the-art DFT procedures has relevance for potential applications in spintronics based on organic compounds.

Theoretical prediction of long-range ferromagnetism in transition-metal atom-doped d0 dichalcogenide single layers SnS2 and ZrS2

2016 ◽  
Vol 18 (36) ◽  
pp. 25151-25160 ◽  
Author(s):  
L. Ao ◽  
A. Pham ◽  
H. Y. Xiao ◽  
X. T. Zu ◽  
S. Li
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Long Range ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Theory Method ◽  
Functional Theory ◽  
Zn Doping ◽  
The Density Functional Theory

We have systematically investigated the effects of transition-metal (TM) atom (Sc–Zn) doping in 2D d0 materials SnS2 and ZrS2via the density functional theory method.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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